2-(pentylsulfanylmethyl)prop-2-ene-1-thiol

C9H18S2 — CID 107766469

IUPAC2-(pentylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCCCCC
InChIInChI=1S/C9H18S2/c1-3-4-5-6-11-8-9(2)7-10/h10H,2-8H2,1H3
InChIKeyHMJOOMGRJFKALN-UHFFFAOYSA-N
MW190.38 g/mol
LogP3.40
Rot. Bonds7

About 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol

2-(pentylsulfanylmethyl)prop-2-ene-1-thiol (PubChem CID 107766469) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)prop-2-ene-1-thiol
PubChem CID107766469
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name2-(pentylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCCCCC
InChIInChI=1S/C9H18S2/c1-3-4-5-6-11-8-9(2)7-10/h10H,2-8H2,1H3
InChIKeyHMJOOMGRJFKALN-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfanyl-2-(butylsulfanylmethyl)prop-1-ene
CID 88752987
N-ethyl-2-(pentylsulfanylmethyl)prop-2-en-1-amine
CID 107754110
1-dodecylsulfanyldodecane;2-methylprop-1-ene
CID 88731676
potassium trifluoro(3-pentylsulfanylprop-1-en-2-yl)boranuide
CID 107754354
tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
CID 19613977
9-pentylsulfanylnonane-1-thiol
CID 107766456
2-dodecylsulfanylethanethiol
CID 19846581
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanyloctane
CID 15742910
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol (CID 107766469) is 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol is C=C(CS)CSCCCCC.
What is the InChIKey of 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol?
The InChIKey is HMJOOMGRJFKALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-3-4-5-6-11-8-9(2)7-10/h10H,2-8H2,1H3.
What are the key properties of 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol?
2-(pentylsulfanylmethyl)prop-2-ene-1-thiol has a molecular weight of 190.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 107766469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).