2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal

C10H16OS — CID 142929662

IUPAC2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal
SMILESC=C(C=O)SC(=C)C(C)(C)CC
InChIInChI=1S/C10H16OS/c1-6-10(4,5)9(3)12-8(2)7-11/h7H,2-3,6H2,1,4-5H3
InChIKeyLMNSXKUTEHSHHC-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.38
Rot. Bonds5

About 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal

2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal (PubChem CID 142929662) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal.

Molecular Properties

Compound Name2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal
PubChem CID142929662
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal
SMILESC=C(C=O)SC(=C)C(C)(C)CC
InChIInChI=1S/C10H16OS/c1-6-10(4,5)9(3)12-8(2)7-11/h7H,2-3,6H2,1,4-5H3
InChIKeyLMNSXKUTEHSHHC-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5-dimethylhept-2-en-4-one
CID 88902655
3,3,5,5-tetramethylheptan-4-one
CID 18520351
5,5-dimethylhept-1-en-4-one
CID 58805574
4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 134267480
(Z)-4-iodo-3-(3-iodo-3-methylpent-1-en-2-yl)sulfanyl-4-methylhex-2-ene
CID 155040129
3,3-dimethylpent-1-ene-1,2-diamine
CID 174763038
ethanol;2-methylprop-2-enal
CID 88639201
(4Z,6Z)-3,3,9,9-tetramethyl-8-methylideneundeca-4,6-dien-5-ol
CID 58289219
2,8,8-trimethyldec-1-ene-3,7-dione
CID 89037444
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2,2-dimethyl-N-(2-methylprop-2-enyl)butanamide
CID 114618641
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal?
The IUPAC name of 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal (CID 142929662) is 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal.
What is the SMILES notation for 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal?
The canonical SMILES for 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal is C=C(C=O)SC(=C)C(C)(C)CC.
What is the InChIKey of 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal?
The InChIKey is LMNSXKUTEHSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-6-10(4,5)9(3)12-8(2)7-11/h7H,2-3,6H2,1,4-5H3.
What are the key properties of 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal?
2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal has a molecular weight of 184.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal is sourced from PubChem (CID 142929662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).