CID 168724004

C9H17OS — CID 168724004

IUPAC—
SMILES[CH2]C(C)(C)C(=S)OC(C)(C)C
InChIInChI=1S/C9H17OS/c1-8(2,3)7(11)10-9(4,5)6/h1H2,2-6H3
InChIKeyVCOUDHKOTVQJFW-UHFFFAOYSA-N
MW173.30 g/mol
LogP2.99
Rot. Bonds1

About CID 168724004

CID 168724004 (PubChem CID 168724004) has the molecular formula C9H17OS and a molecular weight of 173.30 g/mol.

Molecular Properties

Compound NameCID 168724004
PubChem CID168724004
Molecular FormulaC9H17OS
Molecular Weight173.30 g/mol
Exact Mass173.10
IUPAC Name—
SMILES[CH2]C(C)(C)C(=S)OC(C)(C)C
InChIInChI=1S/C9H17OS/c1-8(2,3)7(11)10-9(4,5)6/h1H2,2-6H3
InChIKeyVCOUDHKOTVQJFW-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene
CID 142052910
lithium 1-[(2-methylpropan-2-yl)oxy]ethenolate
CID 10464342
2-[(Z)-1,2-dichloro-2-[(2-methylpropan-2-yl)oxy]ethenoxy]-2-methylpropane
CID 134895292
N,N-dimethyl-1-[(2-methylpropan-2-yl)oxy]ethenamine
CID 89011390
2-methyl-3-[(2-methylpropan-2-yl)oxy]but-3-en-2-amine
CID 143586756
(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene
CID 142052909
tert-butyl N-ethanethioylcarbamate
CID 20745944
O-tert-butyl benzenecarbothioate
CID 56986939
tert-butyl acetate
CID 159704758
CID 123951784
CID 123951784
2-methyl-2-(1-prop-1-en-2-yloxyethenoxy)propane
CID 122522282
tert-butyl prop-2-enoate
CID 158231977

Frequently Asked Questions

What is the IUPAC name of CID 168724004?
The IUPAC name of CID 168724004 (CID 168724004) is not available.
What is the SMILES notation for CID 168724004?
The canonical SMILES for CID 168724004 is [CH2]C(C)(C)C(=S)OC(C)(C)C.
What is the InChIKey of CID 168724004?
The InChIKey is VCOUDHKOTVQJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17OS/c1-8(2,3)7(11)10-9(4,5)6/h1H2,2-6H3.
What are the key properties of CID 168724004?
CID 168724004 has a molecular weight of 173.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168724004 is sourced from PubChem (CID 168724004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).