2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene

C17H26OS2 — CID 144619543

IUPAC2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene
SMILESC/C=C\C=C(/C)C(C)[S@@](=O)SC(C)(C)C1=CCCC=C1
InChIInChI=1S/C17H26OS2/c1-6-7-11-14(2)15(3)20(18)19-17(4,5)16-12-9-8-10-13-16/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6-,14-11+/t15?,20-/m0/s1
InChIKeyQMMZQHBBMQZCAO-VNBFFRPYSA-N
MW310.53 g/mol
LogP5.35
Rot. Bonds6

About 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene

2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene (PubChem CID 144619543) has the molecular formula C17H26OS2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene
PubChem CID144619543
Molecular FormulaC17H26OS2
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC Name2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene
SMILESC/C=C\C=C(/C)C(C)[S@@](=O)SC(C)(C)C1=CCCC=C1
InChIInChI=1S/C17H26OS2/c1-6-7-11-14(2)15(3)20(18)19-17(4,5)16-12-9-8-10-13-16/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6-,14-11+/t15?,20-/m0/s1
InChIKeyQMMZQHBBMQZCAO-VNBFFRPYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
CID 144619532
2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
CID 144560855
2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate
CID 144561266
1,1-di(cyclohexa-1,5-dien-1-yl)ethanol
CID 171099353
2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene
CID 89229948
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
CID 19747828
2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene
CID 89170656
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
S-cyclohexa-1,5-dien-1-yl ethanethioate
CID 118912702
(2Z,4Z)-6-fluoro-5-methylhepta-2,4-diene
CID 143911112
2-[(Z)-pent-2-en-3-yl]cyclohexa-1,3-diene
CID 145327169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene (CID 144619543) is 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene is C/C=C\C=C(/C)C(C)[S@@](=O)SC(C)(C)C1=CCCC=C1.
What is the InChIKey of 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene?
The InChIKey is QMMZQHBBMQZCAO-VNBFFRPYSA-N. The full InChI is InChI=1S/C17H26OS2/c1-6-7-11-14(2)15(3)20(18)19-17(4,5)16-12-9-8-10-13-16/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6-,14-11+/t15?,20-/m0/s1.
What are the key properties of 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene?
2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene has a molecular weight of 310.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 144619543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).