ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene

C14H24S2 — CID 145328307

IUPACethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
SMILESCC.CCCSCc1cccc(CSC)c1
InChIInChI=1S/C12H18S2.C2H6/c1-3-7-14-10-12-6-4-5-11(8-12)9-13-2;1-2/h4-6,8H,3,7,9-10H2,1-2H3;1-2H3
InChIKeyCKOUZRVFCIGCDN-UHFFFAOYSA-N
MW256.48 g/mol
LogP5.22
Rot. Bonds6

About ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene

ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene (PubChem CID 145328307) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Nameethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
PubChem CID145328307
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Nameethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
SMILESCC.CCCSCc1cccc(CSC)c1
InChIInChI=1S/C12H18S2.C2H6/c1-3-7-14-10-12-6-4-5-11(8-12)9-13-2;1-2/h4-6,8H,3,7,9-10H2,1-2H3;1-2H3
InChIKeyCKOUZRVFCIGCDN-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073
1-bromo-3-(propylsulfanylmethyl)benzene
CID 60645412
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
1-benzyl-3-(methylsulfanylmethyl)benzene
CID 123343533
ethane;methane;methylsulfanylmethylbenzene
CID 161395103
ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene
CID 166117760
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
[4-(propylsulfanylmethyl)-2-pyridinyl]methanamine
CID 63881301
1-(methylsulfanylmethyl)-3-nitrosobenzene
CID 88570572
1-(ethylsulfanylmethyl)-3-(2-methylpropylsulfanylmethyl)benzene
CID 139383873
1-[3-(methylsulfanylmethyl)phenyl]pyrrole
CID 130139599

Frequently Asked Questions

What is the IUPAC name of ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene?
The IUPAC name of ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene (CID 145328307) is ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene.
What is the SMILES notation for ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene?
The canonical SMILES for ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene is CC.CCCSCc1cccc(CSC)c1.
What is the InChIKey of ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene?
The InChIKey is CKOUZRVFCIGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2.C2H6/c1-3-7-14-10-12-6-4-5-11(8-12)9-13-2;1-2/h4-6,8H,3,7,9-10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene?
ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene has a molecular weight of 256.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 145328307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).