methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate

C10H18OS2 — CID 102498194

IUPACmethyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate
SMILESC=CCC(O)(CC(=S)SC)C(C)C
InChIInChI=1S/C10H18OS2/c1-5-6-10(11,8(2)3)7-9(12)13-4/h5,8,11H,1,6-7H2,2-4H3
InChIKeyBNWHRPYRMXQHDN-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate

methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate (PubChem CID 102498194) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate
PubChem CID102498194
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Namemethyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate
SMILESC=CCC(O)(CC(=S)SC)C(C)C
InChIInChI=1S/C10H18OS2/c1-5-6-10(11,8(2)3)7-9(12)13-4/h5,8,11H,1,6-7H2,2-4H3
InChIKeyBNWHRPYRMXQHDN-UHFFFAOYSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethyl-2-methylhex-5-en-3-ol
CID 59911066
(4S)-4-propan-2-ylhept-1-en-4-ol
CID 59911380
4-propan-2-ylocta-1,7-dien-4-ol;dihydrochloride
CID 174848578
methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate
CID 102498190
3-amino-2-methylhex-5-en-3-ol
CID 87728442
methyl undec-10-enedithioate
CID 134988678
2-methyl-1-methylsulfanylpent-4-en-2-ol
CID 13218065
O-propan-2-yl N-prop-2-enylcarbamothioate
CID 88844245
(4S)-4-propan-2-yloct-7-en-4-ol
CID 59911272
2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
CID 87261252
4-ethenyl-4-propan-2-ylhepta-1,6-diene
CID 23385053
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate?
The IUPAC name of methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate (CID 102498194) is methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate.
What is the SMILES notation for methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate?
The canonical SMILES for methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate is C=CCC(O)(CC(=S)SC)C(C)C.
What is the InChIKey of methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate?
The InChIKey is BNWHRPYRMXQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-5-6-10(11,8(2)3)7-9(12)13-4/h5,8,11H,1,6-7H2,2-4H3.
What are the key properties of methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate?
methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate has a molecular weight of 218.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate is sourced from PubChem (CID 102498194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).