3-(heptan-3-ylsulfanylmethyl)heptane

C15H32S — CID 134593171

IUPAC3-(heptan-3-ylsulfanylmethyl)heptane
SMILESCCCCC(CC)CSC(CC)CCCC
InChIInChI=1S/C15H32S/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyZHTUMHLIZAXVFB-UHFFFAOYSA-N
MW244.49 g/mol
LogP5.90
Rot. Bonds11

About 3-(heptan-3-ylsulfanylmethyl)heptane

3-(heptan-3-ylsulfanylmethyl)heptane (PubChem CID 134593171) has the molecular formula C15H32S and a molecular weight of 244.49 g/mol. Its IUPAC name is 3-(heptan-3-ylsulfanylmethyl)heptane.

Molecular Properties

Compound Name3-(heptan-3-ylsulfanylmethyl)heptane
PubChem CID134593171
Molecular FormulaC15H32S
Molecular Weight244.49 g/mol
Exact Mass244.22
IUPAC Name3-(heptan-3-ylsulfanylmethyl)heptane
SMILESCCCCC(CC)CSC(CC)CCCC
InChIInChI=1S/C15H32S/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyZHTUMHLIZAXVFB-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
3-(butylsulfanylmethyl)heptane
CID 54216540
tributyl(2-ethylhexyl)phosphanium
CID 20519085
3-methylsulfanylheptane;propane
CID 162726510
5-ethylnonane;5-propylnonane
CID 157441807
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
8-ethyl-4,6-dimethyldodecane
CID 123186055
4-(2-ethylhexylsulfanyl)phenol
CID 63428168
3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine
CID 66224282
2-ethylhexyl N-methylethanimidothioate
CID 155392215

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-3-ylsulfanylmethyl)heptane?
The IUPAC name of 3-(heptan-3-ylsulfanylmethyl)heptane (CID 134593171) is 3-(heptan-3-ylsulfanylmethyl)heptane.
What is the SMILES notation for 3-(heptan-3-ylsulfanylmethyl)heptane?
The canonical SMILES for 3-(heptan-3-ylsulfanylmethyl)heptane is CCCCC(CC)CSC(CC)CCCC.
What is the InChIKey of 3-(heptan-3-ylsulfanylmethyl)heptane?
The InChIKey is ZHTUMHLIZAXVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of 3-(heptan-3-ylsulfanylmethyl)heptane?
3-(heptan-3-ylsulfanylmethyl)heptane has a molecular weight of 244.49 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-3-ylsulfanylmethyl)heptane is sourced from PubChem (CID 134593171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).